Chemoinformaics analysis of 1-NAPHTHOIC ACID
Molecular Weight | 172.183 | nRot | 1 |
Heavy Atom Molecular Weight | 164.119 | nRig | 12 |
Exact Molecular Weight | 172.052 | nRing | 2 |
Solubility: LogS | -3.014 | nHRing | 0 |
Solubility: LogP | 3.003 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 2 | No. of Arom Bond | 11 |
nHA | 1 | APOL | 25.3083 |
nHD | 1 | BPOL | 8.89366 |
QED | 0.717 |
Synth | 1.364 |
Natural Product Likeliness | -0.348 |
NR-PPAR-gamma | 0.225 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.022 |
CACO-2 | -4.659 |
MDCK | 0.0000181 |
BBB | 0.39 |
PPB | 0.918102 |
VDSS | 0.198 |
FU | 0.061733 |
CYP1A2-inh | 0.315 |
CYP1A2-sub | 0.126 |
CYP2c19-inh | 0.071 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.269 |
CYP2c9-sub | 0.115 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.102 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.085 |
CL | 1.84 |
T12 | 0.775 |
hERG | 0.122 |
Ames | 0.012 |
ROA | 0.173 |
SkinSen | 0.448 |
Carcinogencity | 0.148 |
EI | 0.99 |
Respiratory | 0.886 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.629258 |